General Information of the Compound
| Compound ID |
CP0362235
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| Compound Name |
4-[5-(2-Carbamoyl-2-cyano-vinyl)-2-hydroxy-3-methoxy-benzylsulfanyl]-butyric acid
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| Structure |
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| Formula |
C16H18N2O5S
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| Molecular Weight |
350.396
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| Canonical SMILES |
COc1cc(\C=C(/C#N)C(N)=O)cc(CSCCCC(O)=O)c1O
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| InChI |
InChI=1S/C16H18N2O5S/c1-23-13-7-10(5-11(8-17)16(18)22)6-12(15(13)21)9-24-4-2-3-14(19)20/h5-7,21H,2-4,9H2,1H3,(H2,18,22)(H,19,20)/b11-5+
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| InChIKey |
IOIKLYGLEHRULX-VZUCSPMQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound